There will be a DCOMP Focus Session entitled Real Space Methods for the Electronic Structure Problem:  New Algorithms and Applications at the upcoming APS March Meeting in Denver CO, March 2-6, 2020.

 We hope that you will participate in our session by submitting an abstract to the APS by October 25, 2019.

DCOMP Focused Session:  16.01.09

Title: Real Space Methods for the Electronic Structure Problem:  New Algorithms and Applications

Many interesting material properties can be understood and predicted by computation involving a solution of the electronic structure problem.   The combination of new algorithms coupled applied to high performance computational platforms promises a number of potential advances in the understanding of the theory of complex materials and in the analysis of new experimental work on advanced materials.  Yet, solution of the electronic structure problem remains computationally challenging when the system of interest contains a large number of atoms.

This focus session will include topics at the leading edge of designing computational methods based on real-space numerical electronic structure methods.  Such methods are mathematically robust, accurate and ideally suited for contemporary massively parallel computational resource.  Real space methods have successfully been applied to both ground state and excited states, especially but not only for localized systems such as a nanoscale clusters.   New algorithms have been successively applied that can optimize solutions to eigenvalue problems and expedite or circumvent the computation of empty states in excited state computations. 

Presentations in this session will include real space or grid based methods using finite differencing, finite elements, or variations thereof.   They will include a variety of applications, including but not limited to large nanoscale systems, ab initio molecular dynamics, noncollinear magnetic systems, optical excitations, and molecular transport.  They will also include new algorithms designed for expediting and applying these methods to state of the art computational platforms. 

Organizers :                Jim Chelikowsky University of Texas at Austin

                                    Leeor Kronik, Weizmann Institute

                                    Angel Rubio,  Max Planck Institute